4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one

C27H32N6O3 — CID 46241065

IUPAC4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)cc1)CC(=O)N2
InChIInChI=1S/C27H32N6O3/c1-35-14-15-36-27-30-25(28)24-26(31-27)33(18-23(34)29-24)17-20-6-10-22(11-7-20)21-8-4-19(5-9-21)16-32-12-2-3-13-32/h4-11H,2-3,12-18H2,1H3,(H,29,34)(H2,28,30,31)
InChIKeyZFFLRXDXXBKSOE-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.31
Rot. Bonds9

About 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 46241065) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID46241065
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)cc1)CC(=O)N2
InChIInChI=1S/C27H32N6O3/c1-35-14-15-36-27-30-25(28)24-26(31-27)33(18-23(34)29-24)17-20-6-10-22(11-7-20)21-8-4-19(5-9-21)16-32-12-2-3-13-32/h4-11H,2-3,12-18H2,1H3,(H,29,34)(H2,28,30,31)
InChIKeyZFFLRXDXXBKSOE-UHFFFAOYSA-N
XLogP3.31
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 46241065) is 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)cc1)CC(=O)N2.
What is the InChIKey of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is ZFFLRXDXXBKSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-35-14-15-36-27-30-25(28)24-26(31-27)33(18-23(34)29-24)17-20-6-10-22(11-7-20)21-8-4-19(5-9-21)16-32-12-2-3-13-32/h4-11H,2-3,12-18H2,1H3,(H,29,34)(H2,28,30,31).
What are the key properties of 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one?
4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 488.59 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 46241065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).